4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine

C13H22N2OS — CID 62576476

IUPAC4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine
SMILESCCOCCCCNCCSc1ccccn1
InChIInChI=1S/C13H22N2OS/c1-2-16-11-6-5-8-14-10-12-17-13-7-3-4-9-15-13/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
InChIKeyQTOBJDUJXNJGQV-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.58
Rot. Bonds10

About 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine

4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine (PubChem CID 62576476) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine
PubChem CID62576476
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine
SMILESCCOCCCCNCCSc1ccccn1
InChIInChI=1S/C13H22N2OS/c1-2-16-11-6-5-8-14-10-12-17-13-7-3-4-9-15-13/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
InChIKeyQTOBJDUJXNJGQV-UHFFFAOYSA-N
XLogP2.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine?
The IUPAC name of 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine (CID 62576476) is 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine?
The canonical SMILES for 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine is CCOCCCCNCCSc1ccccn1.
What is the InChIKey of 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine?
The InChIKey is QTOBJDUJXNJGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-16-11-6-5-8-14-10-12-17-13-7-3-4-9-15-13/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3.
What are the key properties of 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine?
4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine has a molecular weight of 254.40 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(2-pyridin-2-ylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 62576476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).